Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80239790

Structure

InChI Key XACBIHLRDPQCGQ-UHFFFAOYSA-N
Smiles CCCc1nccc(Cl)c1
InChI
InChI=1S/C8H10ClN/c1-2-3-8-6-7(9)4-5-10-8/h4-6H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl1N1
Molecular Weight 155.05
AlogP 2.69
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 93856-98-5
NORMAN SUSDAT
PubChem 3022665
ChemSpider 2289119.0